data_grec3005

_audit_update_record
;
2013-06-04 # Formatted by publCIF
;

#----------------------------------------------------------------------------#
# CRYSTALLOGRAPHER                                                           #
#----------------------------------------------------------------------------#
 
# Dr. Olivier Blacque
# X-ray Crystallography Facility
# University of Z\"urich
# Winterthurerstrasse 190
# CH-8057 Z\"urich

# e-mail: oblacque@aci.uzh.ch
# Fax: +41 (0)446356802
# Tel: +41 (0)446354651

#----------------------------------------------------------------------------#

_publ_section_title
;
(C₃₁H₃₉N₂)⁺.Cl⁻, CH₂Cl₂
;
_publ_section_abstract
;
X-ray crystal structure determination of the title compound,
(C₃₁H₃₉N₂)⁺.Cl⁻, CH₂Cl₂ (GREC3005_2013)
;
loop_
_publ_author_name
_publ_author_address
'Single crystals from Gabriele Grieco (Ph.D. student)'
;
Prof. Dr. em. Heinz Berke
Institute of Inorganic Chemistry,
Winterthurerstrasse 190,
CH-8057, Zuerich, Switzerland
;
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C31 H39 N2, C H2 Cl2, Cl'
_chemical_formula_sum             'C32 H41 Cl3 N2'
_chemical_formula_weight          560.02
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'P 21/n'
_symmetry_space_group_name_Hall   '-P 2yn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    12.6905(3)
_cell_length_b                    18.5911(3)
_cell_length_c                    14.3067(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  113.687(3)
_cell_angle_gamma                 90.00
_cell_volume                      3091.02(12)
_cell_formula_units_Z             4
_cell_measurement_temperature     183(2)
_cell_measurement_reflns_used     17149
_cell_measurement_theta_min       2.19
_cell_measurement_theta_max       30.38
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.42
_exptl_crystal_size_mid           0.26
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.203
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1192
_exptl_absorpt_coefficient_mu     2.843
_exptl_absorpt_correction_T_min   0.840
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.36.20 (Agilent Technologies, 2012)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
?
 
_diffrn_ambient_temperature       183(1) 
_diffrn_radiation_wavelength      1.5418 
_diffrn_radiation_type            'Cu K\a' 
_diffrn_radiation_source          'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator   'mirror'
_diffrn_measurement_device_type 
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean  10.3801
_diffrn_detector                  'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0
_diffrn_reflns_number             40306
_diffrn_reflns_av_R_equivalents   0.0323
_diffrn_reflns_av_sigmaI/netI     0.0199
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          4.76
_diffrn_reflns_theta_max          89.47
_reflns_number_total              7060
_reflns_number_gt                 6190
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
;
CrysAlisPro, version 1.171.36.24a (Agilent Technologies, 2012)
;
_computing_cell_refinement
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_data_reduction
;
CrysAlisPro, version 1.171.36.20 (Agilent Technologies, 2012)
;
_computing_structure_solution
; SHELXS97 (Sheldrick, 2008) 
;
_computing_structure_refinement
; SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and/or Mercury (Macrae et
al.,
2006)
;
_computing_publication_material
; 
WinGX (Farrugia, 1999), PLATON for Windows (Spek, 2003) and
publCIF (Westrip, 2010)
;
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.1154P)²+3.6728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7060
_refine_ls_number_parameters      346
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0850
_refine_ls_R_factor_gt            0.0777
_refine_ls_wR_factor_ref          0.2142
_refine_ls_wR_factor_gt           0.2073
_refine_ls_goodness_of_fit_ref    1.077
_refine_ls_restrained_S_all       1.077
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.62531(17) 0.12534(12) 0.29838(15) 0.0194(4) Uani 1 1 d . . .
C2 C 0.68425(18) 0.01240(12) 0.30440(16) 0.0210(4) Uani 1 1 d . . .
C3 C 0.7466(2) -0.05055(13) 0.3133(2) 0.0302(5) Uani 1 1 d . . .
H3 H 0.8264 -0.0505 0.3363 0.036 Uiso 1 1 calc R . .
C4 C 0.6830(3) -0.11333(14) 0.2859(2) 0.0381(6) Uani 1 1 d . . .
H4 H 0.7210 -0.1567 0.2898 0.046 Uiso 1 1 calc R . .
C5 C 0.5628(2) -0.11349(14) 0.2524(2) 0.0351(6) Uani 1 1 d . . .
H5 H 0.5238 -0.1571 0.2360 0.042 Uiso 1 1 calc R . .
C6 C 0.5006(2) -0.05097(13) 0.24295(19) 0.0292(5) Uani 1 1 d . . .
H6 H 0.4209 -0.0509 0.2204 0.035 Uiso 1 1 calc R . .
C7 C 0.56530(18) 0.01208(12) 0.26950(16) 0.0209(4) Uani 1 1 d . . .
C8 C 0.83551(18) 0.11084(12) 0.36317(17) 0.0219(4) Uani 1 1 d . . .
C9 C 0.89246(19) 0.11589(12) 0.46920(18) 0.0237(4) Uani 1 1 d . . .
C10 C 1.0029(2) 0.14554(13) 0.50733(19) 0.0282(5) Uani 1 1 d . . .
H10 H 1.0436 0.1505 0.5774 0.034 Uiso 1 1 calc R . .
C11 C 1.0520(2) 0.16758(14) 0.4415(2) 0.0330(5) Uani 1 1 d . . .
H11 H 1.1251 0.1879 0.4680 0.040 Uiso 1 1 calc R . .
C12 C 0.9940(2) 0.15991(14) 0.3372(2) 0.0320(5) Uani 1 1 d . . .
H12 H 1.0293 0.1744 0.2945 0.038 Uiso 1 1 calc R . .
C13 C 0.88324(19) 0.13069(13) 0.29476(18) 0.0249(5) Uani 1 1 d . . .
C14 C 0.8369(2) 0.09208(14) 0.53990(18) 0.0289(5) Uani 1 1 d . . .
H14 H 0.7698 0.0627 0.5001 0.035 Uiso 1 1 calc R . .
C15 C 0.9183(3) 0.04581(17) 0.6273(2) 0.0389(6) Uani 1 1 d . . .
H15A H 0.9485 0.0076 0.6001 0.058 Uiso 1 1 calc R . .
H15B H 0.8771 0.0257 0.6645 0.058 Uiso 1 1 calc R . .
H15C H 0.9805 0.0750 0.6721 0.058 Uiso 1 1 calc R . .
C16 C 0.7945(3) 0.15733(18) 0.5802(2) 0.0440(7) Uani 1 1 d . . .
H16A H 0.7518 0.1413 0.6185 0.066 Uiso 1 1 calc R . .
H16B H 0.7457 0.1863 0.5238 0.066 Uiso 1 1 calc R . .
H16C H 0.8592 0.1854 0.6235 0.066 Uiso 1 1 calc R . .
C17 C 0.8205(2) 0.12062(14) 0.18047(19) 0.0299(5) Uani 1 1 d . . .
H17 H 0.7512 0.0922 0.1687 0.036 Uiso 1 1 calc R . .
C18 C 0.7813(4) 0.19252(19) 0.1268(3) 0.0612(10) Uani 1 1 d . . .
H18A H 0.7366 0.2177 0.1568 0.092 Uiso 1 1 calc R . .
H18B H 0.7353 0.1844 0.0557 0.092 Uiso 1 1 calc R . .
H18C H 0.8475 0.2208 0.1340 0.092 Uiso 1 1 calc R . .
C19 C 0.8931(3) 0.0782(2) 0.1374(3) 0.0501(8) Uani 1 1 d . . .
H19A H 0.8501 0.0707 0.0656 0.075 Uiso 1 1 calc R . .
H19B H 0.9130 0.0325 0.1714 0.075 Uiso 1 1 calc R . .
H19C H 0.9620 0.1046 0.1480 0.075 Uiso 1 1 calc R . .
C20 C 0.41470(18) 0.10990(12) 0.22775(17) 0.0210(4) Uani 1 1 d . . .
C21 C 0.36559(19) 0.12356(13) 0.29687(18) 0.0249(5) Uani 1 1 d . . .
C22 C 0.2540(2) 0.15084(15) 0.2566(2) 0.0338(6) Uani 1 1 d . . .
H22 H 0.2177 0.1610 0.3001 0.041 Uiso 1 1 calc R . .
C23 C 0.1963(2) 0.16309(15) 0.1530(2) 0.0366(6) Uani 1 1 d . . .
H23 H 0.1223 0.1821 0.1279 0.044 Uiso 1 1 calc R . .
C24 C 0.2472(2) 0.14740(14) 0.0861(2) 0.0314(5) Uani 1 1 d . . .
H24 H 0.2067 0.1552 0.0166 0.038 Uiso 1 1 calc R . .
C25 C 0.35889(19) 0.11992(12) 0.12215(18) 0.0241(5) Uani 1 1 d . . .
C26 C 0.4291(2) 0.11072(14) 0.41115(19) 0.0302(5) Uani 1 1 d . . .
H26 H 0.5030 0.0881 0.4223 0.036 Uiso 1 1 calc R . .
C27 C 0.3631(3) 0.0588(2) 0.4503(2) 0.0476(7) Uani 1 1 d . . .
H27A H 0.4080 0.0484 0.5209 0.071 Uiso 1 1 calc R . .
H27B H 0.3481 0.0151 0.4115 0.071 Uiso 1 1 calc R . .
H27C H 0.2915 0.0804 0.4432 0.071 Uiso 1 1 calc R . .
C28 C 0.4550(3) 0.18135(19) 0.4709(2) 0.0500(8) Uani 1 1 d . . .
H28A H 0.4929 0.2138 0.4423 0.075 Uiso 1 1 calc R . .
H28B H 0.5040 0.1721 0.5410 0.075 Uiso 1 1 calc R . .
H28C H 0.3844 0.2025 0.4669 0.075 Uiso 1 1 calc R . .
C29 C 0.4160(2) 0.10361(14) 0.04989(18) 0.0295(5) Uani 1 1 d . . .
H29 H 0.4912 0.0820 0.0898 0.035 Uiso 1 1 calc R . .
C30 C 0.4362(3) 0.17295(17) 0.0029(3) 0.0465(7) Uani 1 1 d . . .
H30A H 0.3635 0.1935 -0.0405 0.070 Uiso 1 1 calc R . .
H30B H 0.4803 0.1627 -0.0365 0.070 Uiso 1 1 calc R . .
H30C H 0.4776 0.2064 0.0562 0.070 Uiso 1 1 calc R . .
C31 C 0.3465(3) 0.04965(17) -0.0320(2) 0.0439(7) Uani 1 1 d . . .
H31A H 0.3370 0.0061 -0.0001 0.066 Uiso 1 1 calc R . .
H31B H 0.3864 0.0392 -0.0749 0.066 Uiso 1 1 calc R . .
H31C H 0.2723 0.0696 -0.0725 0.066 Uiso 1 1 calc R . .
N1 N 0.71849(15) 0.08405(10) 0.32203(14) 0.0198(4) Uani 1 1 d . . .
N2 N 0.53199(15) 0.08391(10) 0.26689(14) 0.0200(4) Uani 1 1 d . . .
H1 H 0.627(2) 0.1772(18) 0.303(2) 0.027(7) Uiso 1 1 d . . .
Cl1 Cl 0.60357(6) 0.30105(3) 0.29722(5) 0.03553(19) Uani 1 1 d . . .
C32 C 0.1167(4) -0.1194(3) 0.1285(3) 0.0678(12) Uani 1 1 d . . .
H32A H 0.0656 -0.1322 0.0594 0.081 Uiso 1 1 calc R . .
H32B H 0.0791 -0.1320 0.1735 0.081 Uiso 1 1 calc R . .
Cl2 Cl 0.14460(10) -0.02615(6) 0.13590(8) 0.0700(3) Uani 1 1 d . . .
Cl3 Cl 0.24774(11) -0.16770(6) 0.16474(9) 0.0754(3) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 N2 1.330(3) . ?
C1 N1 1.334(3) . ?
C1 H1 0.97(3) . ?
C2 C7 1.387(3) . ?
C2 C3 1.390(3) . ?
C2 N1 1.392(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9300 . ?
C7 N2 1.397(3) . ?
C8 C13 1.392(3) . ?
C8 C9 1.397(3) . ?
C8 N1 1.448(3) . ?
C9 C10 1.396(3) . ?
C9 C14 1.513(3) . ?
C10 C11 1.383(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(3) . ?
C12 H12 0.9300 . ?
C13 C17 1.515(3) . ?
C14 C15 1.527(4) . ?
C14 C16 1.531(4) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.519(4) . ?
C17 C18 1.522(4) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.388(3) . ?
C20 C25 1.400(3) . ?
C20 N2 1.447(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.523(3) . ?
C22 C23 1.384(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(3) . ?
C24 H24 0.9300 . ?
C25 C29 1.513(3) . ?
C26 C27 1.524(4) . ?
C26 C28 1.529(4) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.523(4) . ?
C29 C31 1.525(4) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 Cl2 1.765(5) . ?
C32 Cl3 1.774(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N2 C1 N1 109.3(2) . . ?
N2 C1 H1 126.1(17) . . ?
N1 C1 H1 124.6(17) . . ?
C7 C2 C3 121.8(2) . . ?
C7 C2 N1 106.54(18) . . ?
C3 C2 N1 131.6(2) . . ?
C4 C3 C2 116.0(2) . . ?
C4 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 115.5(2) . . ?
C5 C6 H6 122.2 . . ?
C7 C6 H6 122.2 . . ?
C2 C7 C6 122.6(2) . . ?
C2 C7 N2 106.23(18) . . ?
C6 C7 N2 131.2(2) . . ?
C13 C8 C9 124.4(2) . . ?
C13 C8 N1 118.05(19) . . ?
C9 C8 N1 117.59(19) . . ?
C10 C9 C8 116.8(2) . . ?
C10 C9 C14 121.2(2) . . ?
C8 C9 C14 122.0(2) . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 116.3(2) . . ?
C8 C13 C17 122.5(2) . . ?
C12 C13 C17 121.2(2) . . ?
C9 C14 C15 111.6(2) . . ?
C9 C14 C16 110.4(2) . . ?
C15 C14 C16 111.3(2) . . ?
C9 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C19 111.1(2) . . ?
C13 C17 C18 111.1(2) . . ?
C19 C17 C18 112.3(3) . . ?
C13 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 124.6(2) . . ?
C21 C20 N2 118.17(19) . . ?
C25 C20 N2 117.27(19) . . ?
C20 C21 C22 116.4(2) . . ?
C20 C21 C26 122.7(2) . . ?
C22 C21 C26 120.8(2) . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 116.5(2) . . ?
C24 C25 C29 121.0(2) . . ?
C20 C25 C29 122.5(2) . . ?
C21 C26 C27 111.2(2) . . ?
C21 C26 C28 111.6(2) . . ?
C27 C26 C28 111.4(3) . . ?
C21 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C30 110.1(2) . . ?
C25 C29 C31 111.6(2) . . ?
C30 C29 C31 111.5(2) . . ?
C25 C29 H29 107.8 . . ?
C30 C29 H29 107.8 . . ?
C31 C29 H29 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 N1 C2 108.92(18) . . ?
C1 N1 C8 124.39(19) . . ?
C2 N1 C8 126.65(18) . . ?
C1 N2 C7 109.02(18) . . ?
C1 N2 C20 125.11(19) . . ?
C7 N2 C20 125.66(18) . . ?
Cl2 C32 Cl3 109.7(2) . . ?
Cl2 C32 H32A 109.7 . . ?
Cl3 C32 H32A 109.7 . . ?
Cl2 C32 H32B 109.7 . . ?
Cl3 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
 
_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.991
_refine_diff_density_max    1.723
_refine_diff_density_min   -0.835
_refine_diff_density_rms    0.086

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_publ_section_exptl_refinement
;
The hydrogen atom H1 bound to C1 and in interaction with the counter-ion Cl1 was
freely refined. All other hydrogen positions were calculated after each cycle
of refinement using a riding model, with C---H = 0.93 Å and Uiso(H)
= 1.2Ueq(C) for aromatic H atoms, with C---H = 0.98 Å and
Uiso(H) = 1.2Ueq(C) for methine H atoms, with C---H = 0.97
Å and Uiso(H) = 1.2Ueq(C) for methylene H atoms, and with
C---H = 0.96 Å and Uiso(H) = 1.5Ueq(C) for methyl H atoms.

For a complete analysis of the crystal structure, see: platon_grec3005.txt
;
_publ_section_references
;
Agilent Technologies (2012). CrysAlis PRO. Yarnton, England.

Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887--897.

Farrugia, L. J. (1997). J. Appl. Cryst. 32, 565--?.

Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837--838.

Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields, G. P.,
Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst.
39, 453--457.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.

Spek, A. L. (2003). J. Appl. Cryst. 36, 7--13.

Westrip, S. P. (2010). J. Appl. Cryst. 43, 920--925.
;
_publ_section_figure_captions
;


The molecular structure of the title compound (see grec3005_diamond.tif) with
displacement ellipsoids drawn at the 30% probability level (H-atoms are shown
as spheres of arbitrary size).

Selected crystal (colourless, 0.42 x 0.26 x 0.15 mm³).
;
	
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